C18H14ClN7O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QLBK
FormulaC18H14ClN7O3
IUPAC InChI Key
VHRSNBPYBUKPLI-AWQFTUOYSA-N
IUPAC InChI
InChI=1S/C18H14ClN7O3/c1-28-13-5-3-12(4-6-13)21-15-16(23-18-17(22-15)25-29-26-18)24-20-9-10-8-11(19)2-7-14(10)27/h2-9,21,24,27H,1H3/b20-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NC1=[N]=[C]2=NON=[C]2=[N]=C1N/N=C/c1cc(Cl)ccc1O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713819
ChEMBL ID 578501
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:00:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use